3,3-dimethyl-2-[[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]butanal

C16H17F3N2OS — CID 174721637

IUPAC3,3-dimethyl-2-[[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]butanal
SMILESCC(C)(C)C(C=O)Nc1nc(-c2ccc(C(F)(F)F)cc2)cs1
InChIInChI=1S/C16H17F3N2OS/c1-15(2,3)13(8-22)21-14-20-12(9-23-14)10-4-6-11(7-5-10)16(17,18)19/h4-9,13H,1-3H3,(H,20,21)
InChIKeyRBFIODHTDURGFY-UHFFFAOYSA-N
MW342.39 g/mol
LogP4.85
Rot. Bonds4

About 3,3-dimethyl-2-[[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]butanal

3,3-dimethyl-2-[[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]butanal (PubChem CID 174721637) has the molecular formula C16H17F3N2OS and a molecular weight of 342.39 g/mol. Its IUPAC name is 3,3-dimethyl-2-[[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]butanal.

Molecular Properties

Compound Name3,3-dimethyl-2-[[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]butanal
PubChem CID174721637
Molecular FormulaC16H17F3N2OS
Molecular Weight342.39 g/mol
Exact Mass342.10
IUPAC Name3,3-dimethyl-2-[[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]butanal
SMILESCC(C)(C)C(C=O)Nc1nc(-c2ccc(C(F)(F)F)cc2)cs1
InChIInChI=1S/C16H17F3N2OS/c1-15(2,3)13(8-22)21-14-20-12(9-23-14)10-4-6-11(7-5-10)16(17,18)19/h4-9,13H,1-3H3,(H,20,21)
InChIKeyRBFIODHTDURGFY-UHFFFAOYSA-N
XLogP4.85
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.39
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-2-[[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]butanal?
The IUPAC name of 3,3-dimethyl-2-[[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]butanal (CID 174721637) is 3,3-dimethyl-2-[[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]butanal.
What is the SMILES notation for 3,3-dimethyl-2-[[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]butanal?
The canonical SMILES for 3,3-dimethyl-2-[[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]butanal is CC(C)(C)C(C=O)Nc1nc(-c2ccc(C(F)(F)F)cc2)cs1.
What is the InChIKey of 3,3-dimethyl-2-[[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]butanal?
The InChIKey is RBFIODHTDURGFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F3N2OS/c1-15(2,3)13(8-22)21-14-20-12(9-23-14)10-4-6-11(7-5-10)16(17,18)19/h4-9,13H,1-3H3,(H,20,21).
What are the key properties of 3,3-dimethyl-2-[[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]butanal?
3,3-dimethyl-2-[[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]butanal has a molecular weight of 342.39 g/mol, XLogP of 4.85, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-2-[[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]butanal is sourced from PubChem (CID 174721637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).